86C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| F1 | C13 | sing | 1.35Å | 1.36Å | |
| C13 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.46Å | |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| O2 | C20 | sing | 1.45Å | 1.48Å | |
| O2 | C19 | sing | 1.44Å | 1.47Å | |
| C20 | C18 | sing | 1.54Å | 1.53Å | |
| N4 | C6 | sing | 1.40Å | 1.43Å | |
| C7 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.54Å | 1.53Å | |
| C4 | C3 | sing | 1.46Å | 1.51Å | Aromatic |
| C4 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.52Å | Aromatic |
| C18 | N5 | sing | 1.47Å | 1.45Å | |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| N5 | C17 | sing | 1.35Å | 1.37Å | |
| C2 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.42Å | Aromatic |
| C5 | N3 | sing | 1.31Å | 1.39Å | Aromatic |
| C5 | C21 | sing | 1.51Å | 1.67Å | |
| N1 | C1 | sing | 1.41Å | 1.40Å | |
| C14 | C1 | sing | 1.38Å | 1.47Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.36Å | Aromatic |
| C17 | C15 | sing | 1.47Å | 1.43Å | |
| C17 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C16 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 117.3° | 120.1° |
| C12 | C11 | C10 | 119.7° | 120.1° |
| C11 | C12 | H6 | 121.3° | 119.9° |
| C12 | C11 | H5 | 120.2° | 119.9° |
| C12 | C13 | F1 | 114.4° | 120.0° |
| C12 | C13 | C8 | 128.1° | 119.9° |
| C13 | C12 | H6 | 121.3° | 120.0° |
| C11 | C10 | C9 | 118.2° | 120.1° |
| C11 | C10 | H4 | 120.9° | 120.0° |
| C10 | C11 | H5 | 120.1° | 119.9° |
| F1 | C13 | C8 | 117.5° | 120.0° |
| C13 | C8 | C9 | 110.0° | 119.8° |
| C13 | C8 | N4 | 124.5° | 120.1° |
| C10 | C9 | C8 | 126.6° | 119.9° |
| C10 | C9 | CL1 | 118.1° | 120.1° |
| C9 | C10 | H4 | 120.9° | 119.9° |
| C9 | C8 | N4 | 125.4° | 120.1° |
| C8 | C9 | CL1 | 115.3° | 120.0° |
| C8 | N4 | C6 | 125.7° | 120.0° |
| C8 | N4 | H3 | 117.1° | 120.0° |
| C20 | O2 | C19 | 90.6° | 93.3° |
| O2 | C20 | C18 | 90.4° | 85.4° |
| O2 | C20 | H13 | 114.0° | 113.9° |
| O2 | C20 | H14 | 114.0° | 114.1° |
| O2 | C19 | C18 | 90.5° | 85.5° |
| O2 | C19 | H11 | 114.0° | 113.9° |
| O2 | C19 | H12 | 114.0° | 114.0° |
| C20 | C18 | C19 | 86.8° | 86.0° |
| C20 | C18 | N5 | 116.6° | 113.8° |
| C20 | C18 | H10 | 112.2° | 113.8° |
| C18 | C20 | H13 | 114.0° | 113.9° |
| C18 | C20 | H14 | 114.0° | 113.9° |
| N4 | C6 | C7 | 114.1° | 120.3° |
| N4 | C6 | C5 | 128.0° | 120.3° |
| C6 | N4 | H3 | 117.1° | 120.0° |
| C3 | C7 | C6 | 126.5° | 118.0° |
| C7 | C3 | C4 | 142.4° | 134.2° |
| C7 | C3 | C2 | 112.8° | 119.3° |
| C3 | C7 | H2 | 116.7° | 121.0° |
| C7 | C6 | C5 | 117.8° | 119.3° |
| C6 | C7 | H2 | 116.7° | 121.0° |
| C19 | C18 | N5 | 112.8° | 113.8° |
| C19 | C18 | H10 | 112.1° | 113.8° |
| C18 | C19 | H11 | 114.0° | 113.9° |
| C18 | C19 | H12 | 114.0° | 113.9° |
| C3 | C4 | N2 | 109.5° | 107.7° |
| C4 | C3 | C2 | 104.8° | 106.5° |
| C3 | C4 | H1 | 125.2° | 126.1° |
| C4 | N2 | N1 | 106.4° | 110.1° |
| N2 | C4 | H1 | 125.3° | 126.2° |
| C3 | C2 | N1 | 106.6° | 106.5° |
| C3 | C2 | N3 | 125.9° | 120.1° |
| C6 | C5 | N3 | 115.3° | 121.5° |
| C6 | C5 | C21 | 130.8° | 119.2° |
| C18 | N5 | C17 | 123.7° | 120.0° |
| N5 | C18 | H10 | 113.5° | 112.9° |
| C18 | N5 | H9 | 118.1° | 120.0° |
| N2 | N1 | C2 | 112.7° | 109.1° |
| N2 | N1 | C1 | 122.8° | 125.4° |
| N5 | C17 | C15 | 124.8° | 120.0° |
| N5 | C17 | O1 | 115.5° | 120.1° |
| C17 | N5 | H9 | 118.1° | 120.0° |
| N1 | C2 | N3 | 127.4° | 133.4° |
| C2 | N1 | C1 | 124.4° | 125.4° |
| C2 | N3 | C5 | 121.7° | 121.7° |
| N3 | C5 | C21 | 113.8° | 119.3° |
| C5 | C21 | H16 | 109.5° | 109.5° |
| C5 | C21 | H17 | 109.5° | 109.5° |
| C5 | C21 | H15 | 109.4° | 109.5° |
| N1 | C1 | C14 | 120.4° | 122.6° |
| N1 | C1 | C16 | 127.5° | 122.5° |
| C1 | C14 | C15 | 116.3° | 113.3° |
| C14 | C1 | C16 | 111.9° | 114.9° |
| C1 | C14 | H7 | 121.8° | 123.4° |
| C14 | C15 | C17 | 124.8° | 125.4° |
| C14 | C15 | S1 | 106.8° | 109.2° |
| C15 | C14 | H7 | 121.8° | 123.4° |
| C15 | C17 | O1 | 119.7° | 119.9° |
| C17 | C15 | S1 | 128.3° | 125.4° |
| C1 | C16 | S1 | 109.8° | 110.9° |
| C1 | C16 | H8 | 125.1° | 124.6° |
| C15 | S1 | C16 | 95.0° | 91.7° |
| S1 | C16 | H8 | 125.1° | 124.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H15 | 109.5° | 109.4° |
| H17 | C21 | H15 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 113.1° |
| H13 | C20 | H14 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | F1 | 178.6° | 180.0° |
| C11 | C12 | C13 | C8 | 0.6° | 0.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H4 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C13 | F1 | C8 | 178.2° | 180.0° |
| C12 | C13 | C8 | C9 | 0.7° | 0.0° |
| C12 | C13 | C8 | N4 | 179.2° | 180.0° |
| C13 | C12 | C11 | H5 | 179.7° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C11 | C10 | C9 | CL1 | 178.5° | 180.0° |
| C10 | C11 | C12 | H6 | 179.7° | 179.7° |
| F1 | C13 | C8 | C9 | 178.6° | 180.0° |
| F1 | C13 | C8 | N4 | 2.9° | 0.0° |
| F1 | C13 | C12 | H6 | 1.4° | 0.3° |
| C13 | C8 | C9 | C10 | 0.5° | 0.0° |
| C13 | C8 | C9 | N4 | 178.4° | 180.0° |
| C13 | C8 | C9 | CL1 | 178.8° | 180.0° |
| C13 | C8 | N4 | C6 | 46.6° | 18.1° |
| C8 | C13 | C12 | H6 | 179.3° | 179.7° |
| C13 | C8 | N4 | H3 | 133.4° | 161.8° |
| C10 | C9 | C8 | CL1 | 178.3° | 180.0° |
| C10 | C9 | C8 | N4 | 178.9° | 180.0° |
| C9 | C10 | C11 | H5 | 179.8° | 180.0° |
| C9 | C8 | N4 | C6 | 131.6° | 161.9° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C9 | C8 | N4 | H3 | 48.4° | 18.1° |
| N4 | C8 | C9 | CL1 | 2.8° | 0.1° |
| C8 | N4 | C6 | H3 | 180.0° | 180.0° |
| C8 | N4 | C6 | C7 | 18.5° | 108.1° |
| C8 | N4 | C6 | C5 | 160.3° | 71.9° |
| CL1 | C9 | C10 | H4 | 1.5° | 0.0° |
| O2 | C20 | C18 | H13 | 116.7° | 114.1° |
| O2 | C20 | C18 | H14 | 116.7° | 114.3° |
| C20 | O2 | C19 | C18 | 9.9° | 24.2° |
| O2 | C20 | C18 | N5 | 123.5° | 91.7° |
| O2 | C20 | C18 | H10 | 103.1° | 136.9° |
| C20 | O2 | C19 | H11 | 126.5° | 138.3° |
| C20 | O2 | C19 | H12 | 106.8° | 89.9° |
| O2 | C20 | H13 | H14 | 129.0° | 132.3° |
| O2 | C19 | C18 | H11 | 116.6° | 114.1° |
| O2 | C19 | C18 | H12 | 116.6° | 114.2° |
| O2 | C19 | C18 | N5 | 127.2° | 91.7° |
| O2 | C19 | C18 | H10 | 103.1° | 137.0° |
| O2 | C19 | H11 | H12 | 129.0° | 132.2° |
| C19 | O2 | C20 | H13 | 106.7° | 89.9° |
| C19 | O2 | C20 | H14 | 126.6° | 138.4° |
| C20 | C18 | C19 | N5 | 117.6° | 114.3° |
| C20 | C18 | C19 | H10 | 112.7° | 114.3° |
| C20 | C18 | N5 | H10 | 132.8° | 131.8° |
| C20 | C18 | N5 | C17 | 100.2° | 106.5° |
| C20 | C18 | C19 | H11 | 126.3° | 136.8° |
| C20 | C18 | C19 | H12 | 107.0° | 91.6° |
| C18 | C20 | H13 | H14 | 129.0° | 132.0° |
| C20 | C18 | N5 | H9 | 79.8° | 73.5° |
| N4 | C6 | C7 | C3 | 178.2° | 179.9° |
| N4 | C6 | C7 | C5 | 179.0° | 179.9° |
| N4 | C6 | C5 | N3 | 178.4° | 180.0° |
| N4 | C6 | C5 | C21 | 0.6° | 0.1° |
| N4 | C6 | C7 | H2 | 1.8° | 0.1° |
| C3 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C3 | C4 | C2 | 179.6° | 179.9° |
| C7 | C3 | C4 | N2 | 179.6° | 179.7° |
| C3 | C7 | C6 | C5 | 0.8° | 0.0° |
| C7 | C3 | C2 | N1 | 179.6° | 180.0° |
| C7 | C3 | C2 | N3 | 0.8° | 0.1° |
| C7 | C3 | C4 | H1 | 0.4° | 0.0° |
| C6 | C7 | C3 | C4 | 179.4° | 180.0° |
| C6 | C7 | C3 | C2 | 0.1° | 0.0° |
| C7 | C6 | C5 | N3 | 0.5° | 0.0° |
| C7 | C6 | C5 | C21 | 179.5° | 180.0° |
| C7 | C6 | N4 | H3 | 161.5° | 71.8° |
| C19 | C18 | N5 | H10 | 129.0° | 131.8° |
| C19 | C18 | N5 | C17 | 161.5° | 157.1° |
| C18 | C19 | H11 | H12 | 129.0° | 132.0° |
| C19 | C18 | C20 | H13 | 107.1° | 91.5° |
| C19 | C18 | C20 | H14 | 126.2° | 136.9° |
| C19 | C18 | N5 | H9 | 18.4° | 22.9° |
| C3 | C4 | N2 | H1 | 180.0° | 179.7° |
| C3 | C4 | N2 | N1 | 0.6° | 0.4° |
| C4 | C3 | C2 | N1 | 0.7° | 0.0° |
| C4 | C3 | C2 | N3 | 179.5° | 180.0° |
| C4 | C3 | C7 | H2 | 0.6° | 0.0° |
| N2 | C4 | C3 | C2 | 0.1° | 0.3° |
| C4 | N2 | N1 | C2 | 1.1° | 0.4° |
| C4 | N2 | N1 | C1 | 178.5° | 179.7° |
| C3 | C2 | N1 | N2 | 1.2° | 0.3° |
| C3 | C2 | N1 | N3 | 178.7° | 180.0° |
| C3 | C2 | N3 | C5 | 1.1° | 0.0° |
| C3 | C2 | N1 | C1 | 178.5° | 179.9° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C2 | C3 | C7 | H2 | 179.8° | 179.9° |
| C6 | C5 | N3 | C2 | 0.4° | 0.0° |
| C6 | C5 | N3 | C21 | 179.2° | 180.0° |
| C6 | C5 | C21 | H16 | 179.0° | 90.0° |
| C6 | C5 | C21 | H17 | 61.0° | 30.0° |
| C6 | C5 | C21 | H15 | 59.0° | 150.1° |
| C5 | C6 | C7 | H2 | 179.2° | 180.0° |
| C5 | C6 | N4 | H3 | 19.7° | 108.1° |
| C18 | N5 | C17 | H9 | 180.0° | 179.9° |
| C18 | N5 | C17 | C15 | 179.6° | 180.0° |
| C18 | N5 | C17 | O1 | 0.1° | 0.0° |
| N5 | C18 | C19 | H11 | 116.2° | 22.4° |
| N5 | C18 | C19 | H12 | 10.5° | 154.1° |
| N5 | C18 | C20 | H13 | 6.9° | 154.2° |
| N5 | C18 | C20 | H14 | 119.8° | 22.6° |
| N2 | N1 | C2 | C1 | 177.4° | 179.8° |
| N2 | N1 | C2 | N3 | 179.9° | 179.8° |
| N2 | N1 | C1 | C14 | 39.4° | 35.2° |
| N2 | N1 | C1 | C16 | 145.6° | 144.7° |
| N1 | N2 | C4 | H1 | 179.4° | 179.9° |
| N5 | C17 | C15 | C14 | 15.6° | 180.0° |
| N5 | C17 | C15 | O1 | 179.7° | 180.0° |
| N5 | C17 | C15 | S1 | 166.9° | 0.0° |
| C17 | N5 | C18 | H10 | 32.6° | 25.4° |
| N1 | C2 | N3 | C5 | 179.6° | 180.0° |
| C2 | N1 | C1 | C14 | 137.7° | 145.0° |
| C2 | N1 | C1 | C16 | 37.3° | 35.1° |
| C2 | N3 | C5 | C21 | 178.8° | 180.0° |
| N3 | C2 | N1 | C1 | 2.7° | 0.1° |
| N3 | C5 | C21 | H16 | 0.0° | 90.0° |
| N3 | C5 | C21 | H17 | 120.0° | 150.0° |
| N3 | C5 | C21 | H15 | 120.0° | 30.0° |
| C5 | C21 | H16 | H17 | 120.0° | 120.0° |
| C5 | C21 | H16 | H15 | 120.0° | 120.0° |
| C5 | C21 | H17 | H15 | 120.0° | 120.0° |
| N1 | C1 | C14 | C16 | 175.8° | 179.9° |
| N1 | C1 | C14 | C15 | 177.4° | 180.0° |
| N1 | C1 | C16 | S1 | 175.6° | 180.0° |
| N1 | C1 | C14 | H7 | 2.6° | 0.2° |
| N1 | C1 | C16 | H8 | 4.4° | 0.1° |
| C1 | C14 | C15 | H7 | 180.0° | 179.8° |
| C1 | C14 | C15 | C17 | 179.9° | 180.0° |
| C1 | C14 | C15 | S1 | 2.2° | 0.0° |
| C14 | C1 | C16 | S1 | 0.2° | 0.1° |
| C14 | C1 | C16 | H8 | 179.8° | 180.0° |
| C14 | C15 | C17 | S1 | 177.5° | 180.0° |
| C14 | C15 | C17 | O1 | 164.7° | 0.0° |
| C15 | C14 | C1 | C16 | 1.6° | 0.1° |
| C14 | C15 | S1 | C16 | 1.7° | 0.0° |
| C17 | C15 | S1 | C16 | 179.6° | 180.0° |
| C17 | C15 | C14 | H7 | 0.1° | 0.2° |
| C15 | C17 | N5 | H9 | 0.4° | 0.0° |
| O1 | C17 | C15 | S1 | 12.8° | 179.9° |
| O1 | C17 | N5 | H9 | 179.9° | 179.9° |
| C1 | C16 | S1 | C15 | 0.8° | 0.0° |
| C1 | C16 | S1 | H8 | 180.0° | 180.0° |
| C16 | C1 | C14 | H7 | 178.4° | 179.7° |
| S1 | C15 | C14 | H7 | 177.8° | 179.8° |
| C15 | S1 | C16 | H8 | 179.2° | 180.0° |
| H16 | C21 | H17 | H15 | 120.0° | 120.0° |
| H6 | C12 | C11 | H5 | 0.3° | 0.3° |
| H10 | C18 | C19 | H11 | 13.5° | 108.9° |
| H10 | C18 | C19 | H12 | 140.2° | 22.7° |
| H10 | C18 | C20 | H13 | 140.3° | 22.8° |
| H10 | C18 | C20 | H14 | 13.6° | 108.8° |
| H10 | C18 | N5 | H9 | 147.4° | 154.7° |
| H4 | C10 | C11 | H5 | 0.2° | 0.0° |
